We present the theoretical investigation on tuning π-spacers in D-π-A organic dyes for dye-sensitized solar cells (DSSCs). The validity of three series of conjugate units (12 types) conventionally used in polymer photovoltaics are utilized as the π-spacers of organic dyes. Our results indicate that the extension of π conjugation can efficiently improve the absorption intensity. The absorption spectra red-shifts is because the increased π-spacers significantly destabilize the highest occupied molecular orbital level, whereas the lowest unoccupied molecular orbital level has negligible changed. Our simulation is expected to assist the design high performance dyes for dye-sensitized solar cells applications.

我们目前对D-π-A有机染料中的π-间隔基进行调谐的理论研究，用于染料敏化太阳能电池（DSSCs）。常规用于聚合物光伏中的三个系列共轭单元（12种）的有效性被用作有机染料的π间隔基。我们的结果表明，π共轭的扩展可以有效地提高吸收强度。吸收光谱的红移是因为增加的π间隔基极大地破坏了最高占据分子轨道能级，而最低未占据分子轨道能级却可以忽略不计。我们的仿真有望帮助设计用于染料敏化太阳能电池的高性能染料。